MMsINC Database Search


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MMsINC code: MMs01725589

Type: Ionized
Formula: C₁₃H₂₀ClN₂O₂+

SMILES:

Clc1cc(N)ccc1C(OCC[NH+](CC)CC)=O

InChI:

InChI=1/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0422 kcal/mol

Physical Properties
Molecular Weight: 271.768 g/mol	logS: -2.7497	SlogP: 1.0037	Reactive groups: 0

Topological Properties
Globularity: 0.0869816	Sterimol/B1: 2.52754	Sterimol/B2: 4.48836	Sterimol/B3: 4.79834
Sterimol/B4: 5.01022	Sterimol/L: 14.1733

Surface and Volume Properties
Accessible surface: 492.986	Positive charged surface: 333.874	Negative charged surface: 159.112	Volume: 268
Hydrophobic surface: 340.311	Hydrophilic surface: 152.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01725588
FDA-ZINC01530938